mirror of https://gitlab.com/QEF/q-e.git
234 lines
8.7 KiB
Plaintext
234 lines
8.7 KiB
Plaintext
--------------------------------------------------------------------------
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[[43730,1],2]: A high-performance Open MPI point-to-point messaging module
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was unable to find any relevant network interfaces:
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Module: OpenFabrics (openib)
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Host: bionano2
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Another transport will be used instead, although this may result in
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lower performance.
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NOTE: You can disable this warning by setting the MCA parameter
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btl_base_warn_component_unused to 0.
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--------------------------------------------------------------------------
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Program PWSCF v.7.0 starts on 21Jan2022 at 16:48:35
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This program is part of the open-source Quantum ESPRESSO suite
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for quantum simulation of materials; please cite
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"P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009);
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"P. Giannozzi et al., J. Phys.:Condens. Matter 29 465901 (2017);
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"P. Giannozzi et al., J. Chem. Phys. 152 154105 (2020);
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URL http://www.quantum-espresso.org",
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in publications or presentations arising from this work. More details at
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http://www.quantum-espresso.org/quote
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Parallel version (MPI), running on 8 processors
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MPI processes distributed on 1 nodes
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12430 MiB available memory on the printing compute node when the environment starts
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Reading input from pbe.scf.nosym.in
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Current dimensions of program PWSCF are:
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Max number of different atomic species (ntypx) = 10
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Max number of k-points (npk) = 40000
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Max angular momentum in pseudopotentials (lmaxx) = 4
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IMPORTANT: XC functional enforced from input :
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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Any further DFT definition will be discarded
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Please, verify this is what you really want
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R & G space division: proc/nbgrp/npool/nimage = 8
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Subspace diagonalization in iterative solution of the eigenvalue problem:
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a serial algorithm will be used
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Parallelization info
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--------------------
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sticks: dense smooth PW G-vecs: dense smooth PW
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Min 72 72 23 1147 1147 209
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Max 73 73 24 1149 1149 212
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Sum 583 583 187 9185 9185 1687
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Using Slab Decomposition
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bravais-lattice index = 2
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lattice parameter (alat) = 10.2000 a.u.
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unit-cell volume = 265.3020 (a.u.)^3
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number of atoms/cell = 2
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number of atomic types = 1
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number of electrons = 8.00
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number of Kohn-Sham states= 8
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kinetic-energy cutoff = 40.0000 Ry
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charge density cutoff = 160.0000 Ry
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scf convergence threshold = 1.0E-06
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mixing beta = 0.7000
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number of iterations used = 8 plain mixing
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Exchange-correlation= PBE
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( 1 4 3 4 0 0 0)
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celldm(1)= 10.200000 celldm(2)= 0.000000 celldm(3)= 0.000000
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celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000
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crystal axes: (cart. coord. in units of alat)
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a(1) = ( -0.500000 0.000000 0.500000 )
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a(2) = ( 0.000000 0.500000 0.500000 )
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a(3) = ( -0.500000 0.500000 0.000000 )
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reciprocal axes: (cart. coord. in units 2 pi/alat)
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b(1) = ( -1.000000 -1.000000 1.000000 )
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b(2) = ( 1.000000 1.000000 1.000000 )
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b(3) = ( -1.000000 1.000000 -1.000000 )
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PseudoPot. # 1 for Si read from file:
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/home/ivan/pseudo/Si.pz-vbc.UPF
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MD5 check sum: 9f25e6ff280f3123e9b3a84715b2e9c9
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Pseudo is Norm-conserving, Zval = 4.0
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Generated by new atomic code, or converted to UPF format
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Using radial grid of 431 points, 2 beta functions with:
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l(1) = 0
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l(2) = 1
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atomic species valence mass pseudopotential
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Si 4.00 28.08600 Si( 1.00)
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No symmetry found
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Cartesian axes
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site n. atom positions (alat units)
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1 Si tau( 1) = ( 0.0000000 0.0000000 0.0000000 )
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2 Si tau( 2) = ( 0.2500000 0.2500000 0.2500000 )
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number of k points= 864
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Number of k-points >= 100: set verbosity='high' to print them.
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Dense grid: 9185 G-vectors FFT dimensions: ( 30, 30, 30)
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Estimated max dynamical RAM per process > 15.80 MB
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Estimated total dynamical RAM > 126.39 MB
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Initial potential from superposition of free atoms
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starting charge 7.9990, renormalised to 8.0000
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Starting wfcs are 8 randomized atomic wfcs
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total cpu time spent up to now is 0.8 secs
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Self-consistent Calculation
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iteration # 1 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 1.00E-02, avg # of iterations = 4.6
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Threshold (ethr) on eigenvalues was too large:
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Diagonalizing with lowered threshold
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Davidson diagonalization with overlap
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ethr = 7.75E-04, avg # of iterations = 1.2
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total cpu time spent up to now is 5.1 secs
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total energy = -15.87486602 Ry
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estimated scf accuracy < 0.06676220 Ry
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iteration # 2 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 8.35E-04, avg # of iterations = 1.0
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total cpu time spent up to now is 6.6 secs
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total energy = -15.87825115 Ry
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estimated scf accuracy < 0.00235845 Ry
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iteration # 3 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 2.95E-05, avg # of iterations = 4.0
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total cpu time spent up to now is 8.7 secs
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total energy = -15.87838920 Ry
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estimated scf accuracy < 0.00006386 Ry
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iteration # 4 ecut= 40.00 Ry beta= 0.70
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Davidson diagonalization with overlap
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ethr = 7.98E-07, avg # of iterations = 3.5
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total cpu time spent up to now is 10.9 secs
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End of self-consistent calculation
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Number of k-points >= 100: set verbosity='high' to print the bands.
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highest occupied, lowest unoccupied level (ev): 6.1793 6.9660
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! total energy = -15.87839915 Ry
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estimated scf accuracy < 0.00000008 Ry
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The total energy is the sum of the following terms:
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one-electron contribution = 4.76588104 Ry
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hartree contribution = 1.11453821 Ry
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xc contribution = -4.85905980 Ry
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ewald contribution = -16.89975860 Ry
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convergence has been achieved in 4 iterations
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Writing all to output data dir ./pwscf.save/
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init_run : 0.69s CPU 0.76s WALL ( 1 calls)
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electrons : 9.44s CPU 10.10s WALL ( 1 calls)
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Called by init_run:
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wfcinit : 0.65s CPU 0.71s WALL ( 1 calls)
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potinit : 0.01s CPU 0.01s WALL ( 1 calls)
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hinit0 : 0.02s CPU 0.04s WALL ( 1 calls)
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Called by electrons:
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c_bands : 8.18s CPU 8.74s WALL ( 5 calls)
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sum_band : 1.24s CPU 1.34s WALL ( 5 calls)
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v_of_rho : 0.01s CPU 0.01s WALL ( 5 calls)
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mix_rho : 0.00s CPU 0.00s WALL ( 5 calls)
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Called by c_bands:
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init_us_2 : 0.23s CPU 0.25s WALL ( 9504 calls)
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init_us_2:cp : 0.22s CPU 0.23s WALL ( 9504 calls)
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cegterg : 7.93s CPU 8.47s WALL ( 4320 calls)
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Called by *egterg:
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cdiaghg : 0.99s CPU 1.06s WALL ( 15790 calls)
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h_psi : 6.65s CPU 7.11s WALL ( 17518 calls)
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g_psi : 0.04s CPU 0.04s WALL ( 12334 calls)
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Called by h_psi:
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h_psi:calbec : 0.24s CPU 0.26s WALL ( 17518 calls)
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vloc_psi : 6.25s CPU 6.68s WALL ( 17518 calls)
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add_vuspsi : 0.06s CPU 0.07s WALL ( 17518 calls)
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General routines
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calbec : 0.21s CPU 0.23s WALL ( 17518 calls)
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fft : 0.02s CPU 0.04s WALL ( 50 calls)
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ffts : 0.00s CPU 0.00s WALL ( 5 calls)
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fftw : 6.53s CPU 6.99s WALL ( 230738 calls)
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Parallel routines
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PWSCF : 10.50s CPU 11.40s WALL
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This run was terminated on: 16:48:47 21Jan2022
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=------------------------------------------------------------------------------=
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JOB DONE.
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=------------------------------------------------------------------------------=
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